Molecule FYI-1001173

A

Molecule Summary:

ID: FYI-1001173
SMILES: NC1=NC=C(C2=CC=C(S(=O)(C3(C[C@@](O)(C)CCCCCCO4)CC3)=O)C=C2)N=C1C(NC5=C4C(CNC)=CC=C5)=O.[H]Cl

Received at FYIcenter.com on: 2022-02-15

Molecule ID: FYI-1001173 Edit

Molecule Structure SMILES String: NC1=NC=C(C2=CC=C(S(=O)(C3(C[C@@](O)(C)CCCCCCO4)CC3)=O)C=C2)N=C1C(NC5=C4C(CNC)=CC=C5)=O.[H]Cl

Download SDF Download SVG Structure in 2D SDF:

FYI-1001173
FYIcenter.com

 43 46  0  0  1  0  0  0  0  0999 V2000
    8.3155    1.8366    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9293    3.0932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2687    3.0932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9384    4.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0455    5.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3758    6.9596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9201    8.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4175    9.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0364    9.2796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3667   10.4395    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.5266   11.1092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0273   10.4395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3576    9.2796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0182    9.2796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0182   10.6190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8583    9.9493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3485    8.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0091    8.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3394    6.9596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0091    5.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3394    4.6398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0091    3.4799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3485    3.4799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0273   11.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8674   11.1092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3667   11.7789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3803    9.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0500    8.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3758    4.6398    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0364    4.6398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3667    3.4799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0273    3.4799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3576    2.3198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0182    2.3198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3485    1.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0091    1.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3394    2.3198    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0182    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3576    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0273    1.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9435    2.3652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4609    5.9040    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 14 15  1  1  0  0  0
 16 14  1  0  0  0  0
 17 14  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 12  1  0  0  0  0
 25 24  1  0  0  0  0
 25 12  1  0  0  0  0
 26 10  2  0  0  0  0
 27  9  1  0  0  0  0
 28 27  2  0  0  0  0
 28  6  1  0  0  0  0
 29  5  1  0  0  0  0
 30 29  2  0  0  0  0
 30  2  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  2  0  0  0  0
 34 23  1  0  0  0  0
 35 34  1  0  0  0  0
 36 35  1  0  0  0  0
 37 36  1  0  0  0  0
 38 37  1  0  0  0  0
 39 35  2  0  0  0  0
 40 39  1  0  0  0  0
 41 40  2  0  0  0  0
 41 33  1  0  0  0  0
 42 31  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1001173-3D
FYIcenter.com

 83 86  0  0  1  0  0  0  0  0999 V2000
    1.9108   -1.5590    1.5149 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8564   -0.5658    1.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3542   -1.1128   -0.0968 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8954   -0.5644   -1.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1925    0.6489   -1.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6453    0.6591   -0.6004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0826    0.2178    0.6185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1264   -0.5071    0.5953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8800   -0.4525   -0.5419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9210   -1.8507   -1.0271 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3598   -1.7028   -0.5215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8670   -2.3831   -2.8165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5483   -1.3549   -3.7288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9481   -0.9386   -5.1169 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4276   -1.7984   -6.1438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5550    0.4607   -5.3922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3769   -0.8707   -5.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6019    0.0340   -4.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9156    0.1762   -4.6942 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4928    1.4026   -3.9652 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9909    1.6984   -3.7732 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2292    2.7968   -2.6495 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4131    2.5138   -1.9596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9383   -3.4250   -3.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3110   -3.8553   -2.9711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4539   -3.0559   -0.1916 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6639    0.6228   -1.3954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3916    1.2214   -1.4039 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0263    1.2927   -0.2655 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8568    0.9904    1.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4348    2.3140    1.5023 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9486    3.4894    0.8896 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3245    3.6299    0.3693 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9947    3.0876   -0.8434 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4264    3.1273   -0.8924 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2358    2.4270   -1.9789 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0356    3.0192   -3.3017 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8522    2.3244   -4.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1467    3.7841    0.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5134    4.4113    1.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1398    4.3232    1.2847 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4567    2.4219    2.2372 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8537   -1.6184    3.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1295   -0.3216    4.3233 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6156   -2.1846    0.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0961   -1.5557    2.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7369   -0.6471   -1.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5833    0.2043    1.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3598   -1.1538    1.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5016   -0.4572   -3.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6400   -1.5485   -3.7718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6643   -2.6692   -5.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2746    1.1912   -4.5947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6655    0.4068   -5.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2152    0.8699   -6.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1738   -0.4935   -6.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9101   -1.8658   -5.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6807   -0.4212   -3.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0703    1.0383   -4.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0486    0.3422   -5.7724 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4233   -0.7696   -4.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2579    1.0754   -3.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9309    2.3257   -4.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4956    1.9681   -4.7145 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4459    0.7497   -3.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3938    2.8609   -1.9286 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2272    3.8105   -3.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0652   -3.6262   -2.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9036   -3.6463   -4.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0336   -4.7276   -2.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9327   -4.0774   -3.8673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2986    0.9188   -2.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2542    1.9420   -2.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5154    4.3901    1.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9553    1.3491   -1.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3273    2.4610   -1.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3633    4.0135   -3.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5960    1.2419   -4.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9439    2.4242   -4.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6751    2.7603   -5.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2401    3.8152    0.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1006    4.9347    1.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6936    4.7809    2.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
  2  3  2  0  0  0  0
  2 30  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 47  1  0  0  0  0
  5  6  1  0  0  0  0
  5 29  1  0  0  0  0
  6  7  2  0  0  0  0
  6 28  1  0  0  0  0
  7  8  1  0  0  0  0
  7 48  1  0  0  0  0
  8  9  2  0  0  0  0
  8 49  1  0  0  0  0
  9 10  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 26  2  0  0  0  0
 12 13  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 14  1  0  0  0  0
 13 50  1  0  0  0  0
 13 51  1  0  0  0  0
 14 17  1  0  0  0  0
 14 16  1  0  0  0  0
 14 15  1  6  0  0  0
 15 52  1  0  0  0  0
 16 53  1  0  0  0  0
 16 54  1  0  0  0  0
 16 55  1  0  0  0  0
 17 18  1  0  0  0  0
 17 56  1  0  0  0  0
 17 57  1  0  0  0  0
 18 19  1  0  0  0  0
 18 58  1  0  0  0  0
 18 59  1  0  0  0  0
 19 20  1  0  0  0  0
 19 60  1  0  0  0  0
 19 61  1  0  0  0  0
 20 21  1  0  0  0  0
 20 62  1  0  0  0  0
 20 63  1  0  0  0  0
 21 22  1  0  0  0  0
 21 64  1  0  0  0  0
 21 65  1  0  0  0  0
 22 23  1  0  0  0  0
 22 66  1  0  0  0  0
 22 67  1  0  0  0  0
 23 34  1  0  0  0  0
 24 25  1  0  0  0  0
 24 68  1  0  0  0  0
 24 69  1  0  0  0  0
 25 70  1  0  0  0  0
 25 71  1  0  0  0  0
 27 28  2  0  0  0  0
 27 72  1  0  0  0  0
 28 73  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 42  2  0  0  0  0
 32 33  1  0  0  0  0
 32 74  1  0  0  0  0
 33 34  2  0  0  0  0
 33 41  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 39  2  0  0  0  0
 36 37  1  0  0  0  0
 36 75  1  0  0  0  0
 36 76  1  0  0  0  0
 37 38  1  0  0  0  0
 37 77  1  0  0  0  0
 38 78  1  0  0  0  0
 38 79  1  0  0  0  0
 38 80  1  0  0  0  0
 39 40  1  0  0  0  0
 39 81  1  0  0  0  0
 40 41  2  0  0  0  0
 40 82  1  0  0  0  0
 41 83  1  0  0  0  0
 43 44  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2022-04-21, 882👍, 0💬